3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
94 98 0 1 0 0 0 0 0999 V2000
3.4282 1.8027 -2.7757 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6926 -2.9210 1.7289 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3181 1.5459 1.0192 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1757 1.0297 0.3001 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7582 2.0076 3.2397 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0993 1.3889 -0.9277 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4687 0.3296 -0.5599 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8653 -1.1163 -0.2221 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9517 0.1675 -1.0083 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8945 -0.5647 -0.0169 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6140 -0.9089 0.3536 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1683 -0.6058 -0.9116 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8243 -1.8567 0.7710 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2972 -1.9404 0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7910 1.3664 -1.4753 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6195 0.9320 -1.7052 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4624 0.0326 -0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9926 0.1495 -0.2415 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2335 0.8151 -1.5238 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6123 -1.2440 0.1010 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3582 -2.2272 0.6753 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3549 1.3158 0.6416 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7682 -2.0339 -1.4897 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2100 0.1706 1.3073 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7872 -1.9917 1.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8609 0.8262 -1.4585 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1665 -1.2523 0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4754 -1.0252 -0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7940 0.7391 -1.4559 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9371 -0.1818 -0.4103 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0600 1.1476 0.9419 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1994 0.1731 -1.6902 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8189 -2.6448 0.2715 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3304 -0.8602 1.9200 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3483 -2.4176 0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6241 -0.9923 -1.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5980 2.3691 2.0817 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2988 1.7180 -0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6827 3.7950 1.6283 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4199 2.9628 0.7628 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8860 -0.4555 -1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5014 -0.3991 1.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9780 -1.3028 -1.7432 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4964 -2.8924 0.9112 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7677 -1.3901 1.7600 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8397 -2.4405 1.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3624 -2.6015 -0.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6938 2.2622 -0.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8435 0.4558 -2.6672 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8690 1.9941 -1.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8977 1.4717 -0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6254 0.7759 -2.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5151 -1.8419 -0.8206 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3853 -2.8860 -0.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6603 0.8779 1.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3289 1.6620 0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9291 2.2294 0.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6997 -2.0873 -2.0566 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5349 -3.0674 -1.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0117 -1.7142 -2.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1221 -0.1925 1.7878 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4239 0.0196 2.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2350 -2.9678 1.3738 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7585 -1.4639 2.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4403 1.5305 -2.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7622 -0.3214 0.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2668 0.5507 -2.3992 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8611 1.8311 -1.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9039 -0.6228 -0.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0520 1.5664 1.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4268 2.0236 0.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6988 0.7204 1.8819 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7664 0.9004 -2.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1187 -0.7283 -2.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0429 2.5118 -3.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8831 -2.6159 0.5318 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3473 -3.3947 0.9133 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7382 -2.9935 -0.7638 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3970 -0.7649 2.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8602 0.0685 2.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9566 -1.6478 2.5846 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3415 -2.8389 0.5619 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8536 -2.3844 1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8302 -3.1195 -0.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8012 0.0175 -1.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5585 -1.3249 -0.7958 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4238 -1.6505 -2.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1433 -3.7736 1.8533 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4527 3.8930 0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9557 4.4302 2.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7122 4.1190 1.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5506 3.6036 0.5953 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5057 2.6987 1.8198 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3191 3.5098 0.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 75 1 0 0 0 0
2 21 1 0 0 0 0
2 88 1 0 0 0 0
3 24 1 0 0 0 0
3 37 1 0 0 0 0
4 30 1 0 0 0 0
4 38 1 0 0 0 0
5 37 2 0 0 0 0
6 38 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 22 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
9 41 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 24 1 0 0 0 0
11 17 1 0 0 0 0
11 21 1 0 0 0 0
11 42 1 0 0 0 0
12 19 1 0 0 0 0
12 28 1 0 0 0 0
12 43 1 0 0 0 0
13 14 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 19 1 0 0 0 0
15 48 1 0 0 0 0
16 26 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 18 1 0 0 0 0
17 26 2 0 0 0 0
18 20 1 0 0 0 0
18 29 1 0 0 0 0
18 31 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 25 1 0 0 0 0
20 27 1 0 0 0 0
20 53 1 0 0 0 0
21 25 1 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 65 1 0 0 0 0
27 30 1 0 0 0 0
27 33 1 0 0 0 0
27 34 1 0 0 0 0
28 35 1 0 0 0 0
28 36 1 0 0 0 0
28 66 1 0 0 0 0
29 32 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
30 32 1 0 0 0 0
30 69 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
32 73 1 0 0 0 0
32 74 1 0 0 0 0
33 76 1 0 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
34 79 1 0 0 0 0
34 80 1 0 0 0 0
34 81 1 0 0 0 0
35 82 1 0 0 0 0
35 83 1 0 0 0 0
35 84 1 0 0 0 0
36 85 1 0 0 0 0
36 86 1 0 0 0 0
36 87 1 0 0 0 0
37 39 1 0 0 0 0
38 40 1 0 0 0 0
39 89 1 0 0 0 0
39 90 1 0 0 0 0
39 91 1 0 0 0 0
40 92 1 0 0 0 0
40 93 1 0 0 0 0
40 94 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,3S,3aR,5aS,5bS,6S,7aR,9S,11aS,13aR,13bR)-9-acetyloxy-1,6-dihydroxy-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate
4.2 InChl
InChI=1S/C34H54O6/c1-19(2)23-16-25(38)29-33(9)13-10-22-28(32(33,8)14-15-34(23,29)18-39-20(3)35)24(37)17-26-30(5,6)27(40-21(4)36)11-12-31(22,26)7/h10,19,23-29,37-38H,11-18H2,1-9H3/t23-,24-,25+,26-,27-,28-,29+,31+,32-,33+,34+/m0/s1
4.3 InChlKey
MQBFFRLNFVZBJP-HKGHCQNQSA-N
4.4 Canonical SMILES
CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)C)C)O)C)C)COC(=O)C)O
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
